1-bromo-3-[(E)-2-nitroethenyl]benzene
Formula:C8H6NO2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-bromo-3-[(E)-2-nitroethenyl]benzene is a drug-like molecule.
| MolName | 1-bromo-3-[(E)-2-nitroethenyl]benzene |
| MolecularFormula | C8H6NO2Br |
| Smiles | [O-][N+](/C=C/c1cccc(Br)c1)=O |
| InChI | InChI=1S/C8H6BrNO2/c9-8-3-1-2-7(6-8)4-5-10(11)12/h1-6H |
| InChIK | NWHBBZILZXZIBO-UHFFFAOYSA-N |
| TotalMolweight | 228.045 |
| Molweight | 228.045 |
| MonoisotopicMass | 226.95819 |
| CLogP | 1.495 |
| CLogS | -3.46 |
| H Acceptors | 3 |
| TotalSurfaceArea | 142.06 |
| Relative PSA | 0.21413 |
| PolarSurfaceArea | 45.82 |
| Druglikeness | -8.8842 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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